Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “atomic ordering”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 505 records · Page 28
All sourcesNASA NTRSDOE OSTI
NASA NTRS2002

Theoretical Study of Tautomerization Reactions for the Ground and First Excited Electronic States of Adenine

Geometrical structures and energetic properties for different tautomers of adenine are calculated in this study, using multi-configurational wave functions. Both the ground and the lowest singlet excited state potential energy surfaces are studied. Four tautomeric forms are considered, and their energetic order is found to be different on the ground and the excited state potential energy surfaces. Minimum energy reaction paths are obtained for hydrogen atom transfer (tautomerization) reactions in the ground and the lowest excited electronic states. It is found that the barrier heights and the shapes of the reaction paths are different for the ground and the excited electronic states, suggesting that the probability of such tautomerization reaction is higher on the excited state potential energy surface. This tautomerization process should become possible in the presence of water or other polar solvent molecules and should play an important role in the photochemistry of adenine.

Salter, Latasha M.↗
NASA NTRS1999

Carbon chain abundance in the diffuse interstellar medium

Thanks to the mid-IR sensitivities of the ISO and IRTS orbiting spectrometers it is now possible to search the diffuse interstellar medium for heretofore inaccessible molecular emission. In view of the recent strong case for the presence of C(7-) (Kirkwood et al. 1998, Tulej et al. 1998),and the fact that carbon chains possess prominent infrared active modes in a very clean portion of the interstellar spectrum, we have analyzed the IRTS spectrum of the diffuse interstellar medium for the infrared signatures of these species. Theoretical and experimental infrared band frequencies and absolute intensities of many different carbon chain species are presented. These include cyanopolyynes, neutral and anionic linear carbon molecules, and neutral and ionized, even-numbered, hydrogenated carbon chains. We show that--as a family--these species have abundances in the diffuse ISM on the order of 10(-10) with respect to hydrogen, values consistent with their abundances in dense molecular clouds. Assuming an average length of 10 C atoms per C-chain implies that roughly a millionth of the cosmically available carbon is in the form of carbon chains and that carbon chains can account for a few percent of the visible to near-IR diffuse interstellar band (DIB) total equivalent width (not DIB number).

Carbon/analysis/chemistry↗
NASA NTRS2005

A Kinetic and Product Study of the Cl + HO2 Reaction

Absolute rate data and product branching ratios for the reactions Cl + HO2 to HCl + O2 (k1a) and Cl + HO2 to OH + ClO (k1b) have been measured from 226 to 336 K at a total pressure of 1 Torr of helium using the discharge flow resonance fluorescence technique coupled with infrared diode laser spectroscopy. For kinetic measurements, pseudo-first-order conditions were used with both reagents in excess in separate experiments. HO2 was produced by two methods: through the termolecular reaction of H atoms with O2 and also by the reaction of F atoms with H2O2. Cl atoms were produced by a microwave discharge of Cl2 in He. HO2 radicals were converted to OH radicals prior to detection by resonance fluorescence at 308 nm. Cl atoms were detected directly at 138 nm also by resonance fluorescence. Measurement of the consumption of HO2 in excess Cl yielded k1a and measurement of the consumption of Cl in excess HO2 yielded the total rate coefficient, k1. Values of k1a and k1 derived from kinetic experiments expressed in Arrhenius form are (1.6 +/- 0.2) x 10-11 exp[(249 +/- 34)/T] and (2.8 +/- 0.1) x 10-11 exp[(123 +/- 15)/T] cm3 molecule-1 s-1, respectively. As the expression for k1 is only weakly temperature dependent, we report a temperature-independent value of k1 = (4.5 +/- 0.4) x 10-11 cm3 molecule-1 s-1. Additionally, an Arrhenius expression for k1b can also be derived: k1b = (7.7 +/- 0.8) x 10-11 exp[-(708 +/- 29)/T] cm3 molecule-1 s-1. These expressions for k1a and k1b are valid for 226 K T 336 and 256 K T 296 K, respectively. The cited errors are at the level of a single standard deviation. For the product measurements, an excess of Cl was added to known concentrations of HO2 and the reaction was allowed to reach completion. HCl product concentrations were determined by IR absorption yielding the ratio k1a/k1 over the temperature range 236 K T 296 K. OH product concentrations were determined by resonance fluorescence giving rise to the ratio k1b/k1 over the temperature range 226 K T 336 K. Both of these ratios were subsequently converted to absolute numbers. Values of k1a and k1b from the product experiments expressed in Arrhenius form are (1.5 +/- 0.1) x 10-11 exp[(222 +/- 17)/T] and (10.6 +/- 1.5) x 10-11 exp[-(733 +/- 41)/T] cm3 molecule-1 s-1, respectively. These expressions for k1a and k1b are valid for 256 K T 296 and 226 K T 336 K, respectively. A combination of the kinetic and product data results in the following Arrhenius expressions for k1a and k1b of (1.4 +/- 0.3) x 10-11 exp[(269 +/- 58)/T] and (12.7 +/- 4.1) x 10-11 exp[-(801 +/- 94)/T] cm3 molecule-1 s-1, respectively. Numerical simulations were used to check for interferences from secondary chemistry in both the kinetic and product experiments and also to quantify the losses incurred during the conversion process HO2 to OH for detection purposes.

rate constants↗
NASA NTRS2016

Atomic Scattering Factor of the ASTRO-H (Hitomi) SXT Reflector Around the Gold's L Edges

The atomic scattering factor in the energy range of 11.2 - 15.4 keV for the ASTRO-H Soft X-ray Telescope (SXT) is reported. The large effective area of the SXT makes use of photon spectra above 10 keV viable, unlike most other X-ray satellites with total-reflection mirror optics. Presence of gold's L-edges in the energy band is a major issue, as it complicates the function of the effective area. In order to model the area, the reflectivity measurements in the 11.2 - 15.4 keV band with the energy pitch of 0.4 - 0.7 eV were made in the synchrotron beam-line Spring-8 BL01B1. We obtained atomic scattering factors f1 and f2 by the curve fitting to the reflectivities of our witness sample. The edges associated with the L-I, II, and III transitions are identified, of which the depths are found to be roughly 60 shallower than those expected from the Henkes atomic scattering factor.

ASTRO-H Soft X-ray↗
NASA NTRS2000

The Response of the Ionospheric Cusp to the Solar Through Two Perspectives: Low Energy Changed Particle In-Situ Measurements and Low- Energy Neutral Atom Imaging

The IMAGE mission provides a new perspective on the study of the response of the magnetosphere/ionosphere system to changing solar wind conditions, particularly the variability of ion outflow. Learning to interpret this new type of data becomes an essential step in the process of melding these results with the wealth of in-situ charged particle observations obtained over the past 25 years. In order to understand how the in-situ data correspond to and contrast with IMAGE results we will perform a conjunctive study of event data from two instruments to shed light on the coupling of the solar wind and ionosphere from these different perspectives. We will use the Low Energy Neutral Atom instrument (LENA) which images energetic neutral atom emissions from upward flowing ionospheric ions and the Thermal Ion Dynamics Instrument (TIDE) on the Polar satellite which measures in-situ ion outflow from 0.3-300 eV. Our primary goal will be to understand how comparing the imaging and in-situ perspectives can aid in the analysis of both data sets.

Coffey, V. N.↗
NASA NTRSDate not supplied

Variable Pressure - Scanning Electron Microscopy (VP-SEM)

Variable Pressure (or Environmental) Scanning Electron Microscopy (VP-SEM) combined with Energy Dispersive X-ray Spectroscopy (EDS) is one of the most powerful methods for characterizing the sub-micron topography and chemical composition of uncoated samples. Terrestrially, VP-SEM is extensively used to non-destructively study geologic and manufactured materials with high spatial resolution (tens of nanometers) and large depth-of-field. An SEM offers a geologist a first survey of microscopic mineral phases via secondary electron imaging (SEI), which provides a topographic look at a sample, as well as backscattered electron (BEI) imaging, which contrasts the phases present based on their geochemistry (atomic number). A VP-SEM utilizes a gas in the sample chamber as a charge dissipation and signal amplification method, allowing analysis of a sample without preparation in the form of a conductive coating. A miniaturized VP-SEM operating in-situ on a lander or rover would be able to use the CO2-rich Martian atmosphere (e.g., Nier et al., 1976; Williams 2016) as an imaging medium for this purpose. Adaptation of a VP-SEM for in-situ Mars surface studies will provide a new imaging capability (via SEI) that is at least an order of magnitude higher resolution than the Mars Hand Lens Imager (MAHLI) on the Mars Science Laboratory (Williams et al., 2015), and equal to or better than the achieved resolution of the Atomic Force Microscope on the Phoenix Mars lander (Pike et al., 2011). In addition, the MVP-SEM is capable of BSI and simultaneous chemical analysis of the imaged region. In this sense, the MVP-SEM can be regarded as an instrument suite that will provide a new set of information not achievable by any other instrument. The Miniaturized Variable Pressure Scanning Electron Microscope (MVP-SEM) was designed, built, and benchtop tested by a team at NASA’s Marshall Space Flight Center and Jet Propulsion Laboratory (JPL), Jacobs Space Exploration Group, Applied Physics Technologies, Inc. (AP-Tech), and Creare LLC, working with a team of technical and science collaborators. Benchtop testing was successful, proving concept feasibility. To date, the MVP-SEM has achieved an imaging resolution of <100 nm in the lab, and with continued optimization, even better performance (~50 nm resolution) is possible. Use in-situ on the lunar or other planetary surfaces would require some redesign to optimize instrument performance, but such an instrument would be equally useful.

Variable Pressure Scanning Electron Microscopy↗
NASA NTRSDate not supplied

Miniature Variable Pressure - Scanning Electron Microscopy (MVP-SEM)

Variable Pressure (or Environmental) Scanning Electron Microscopy (VP-SEM) combined with Energy Dispersive X-ray Spectroscopy (EDS) is one of the most powerful methods for characterizing the sub-micron topography and chemical composition of uncoated samples. Terrestrially, VP-SEM is extensively used to non-destructively study geologic and manufactured materials with high spatial resolution (tens of nanometers) and large depth-of-field. An SEM offers a geologist a first survey of microscopic mineral phases via secondary electron imaging (SEI), which provides a topographic look at a sample, as well as backscattered electron (BEI) imaging, which contrasts the phases present based on their geochemistry (atomic number). A VP-SEM utilizes a gas in the sample chamber as a charge dissipation and signal amplification method, allowing analysis of a sample without preparation in the form of a conductive coating. A miniaturized VP-SEM operating in-situ on a lander or rover would be able to use the CO2-rich Martian atmosphere (e.g., Nier et al., 1976; Williams 2016) as an imaging medium for this purpose. Adaptation of a VP-SEM for in-situ Mars surface studies will provide a new imaging capability (via SEI) that is at least an order of magnitude higher resolution than the Mars Hand Lens Imager (MAHLI) on the Mars Science Laboratory (Williams et al., 2015), and equal to or better than the achieved resolution of the Atomic Force Microscope on the Phoenix Mars lander (Pike et al., 2011). In addition, the MVP-SEM is capable of BSI and simultaneous chemical analysis of the imaged region. In this sense, the MVP-SEM can be regarded as an instrument suite that will provide a new set of information not achievable by any other instrument. The Miniaturized Variable Pressure Scanning Electron Microscope (MVP-SEM) was designed, built, and benchtop tested by a team at NASA’s Marshall Space Flight Center and Jet Propulsion Laboratory (JPL), Jacobs Space Exploration Group, Applied Physics Technologies, Inc. (AP-Tech), and Creare LLC, working with a team of technical and science collaborators. Benchtop testing was successful, proving concept feasibility. To date, the MVP-SEM has achieved an imaging resolution of <100 nm in the lab, and with continued optimization, even better performance (~50 nm resolution) is possible. Use in-situ on the lunar or other planetary surfaces would require some redesign to optimize instrument performance, but such an instrument would be equally useful.

Variable Pressure Scanning Electron Microscopy↗
NASA NTRS1988

The determination of energy transfer rates in the Ho:Tm:Cr:YAG laser material

Energy transfer processes occurring between atomic, ionic, or molecular systems are very widespread in nature. The applications of such processes range form radiation physics and chemistry to biology. In the field of laser physics, energy transfer processes have been used to extend the lasing range, increase the output efficiency, and influence the spectral and temporal characteristics of the output pulses of energy transfer dye lasers or solid-state laser materials. Thus in the development of solid state lasers, it is important to investigate the basic energy transfer (ET) mechanisms and processes in order to gain detailed knowledge so that successful technical utilization can be achieved. The aim of the present research is to measure the ET rate from a given manifold associated with the chromium sensitizer atom to a given manifold in the holmium activator atom via the thulium transfer atom, in the Ho:Cr:YAG laser material.

Koker, Edmond B.↗
NASA NTRS1971

Growth Kinetics of the S Sub H Center on Magnesium Oxide Using Electron Paramagnetic Resonance

Electron paramagnetic resonance spectroscopy was used to study the growth of S sub H centers on magnesium oxide powder which had hydrogen adsorbed on its surface. The centers were produced by ultraviolet radiation. The effects of both radiation intensity and hydrogen pressure were also studied. At constant hydrogen pressure and radiation dose, the initial S sub H center growth rate was found to be zero order. Beyond the initial region the growth rate deviated from zero order and finally approached saturation. The results are interpreted in terms of a model which assumes that the S sub H center is a hydrogen atom associated with a surface vacancy. Saturation appears to result from a limited supply of surface vacancies.

Jayne, J. P.↗
NASA NTRS1983

Mudrocks examined by backscattered electron microscopy

A method of studying mudrocks is developed using backscattered electrons (BSE) in scanning electron microscopy. Commercially available detectors are utilized to mix the BSE and secondary electron signals in order to obtain the optimum image for a particular material. Thin sections or polished rock chip surfaces are examined with BSE which provides both the atomic number contrast and topographic contrast. This technique provides very detailed information about the form and composition of individual grains in the mudrock thin sections and can be used in studies of the source, mode of deposition, diagenesis, and tectonic deformational history of mudrocks.

Pye, K.↗
NASA NTRS1983

The large scale dust distribution in the inner galaxy

Initial results are presented from a new large-scale survey of the first quadrant of the galactic plane at wavelengths of 160, 260, and 300 microns. The submillimeter wavelength emission, interpreted as thermal radiation by dust grains, reveals an optically thin disk of angular width about 0.09 deg (FWHM) with a mean dust temperature of 23 K and significant variation of the dust mass column density. Comparison of the dust column density with the gas column density inferred from CO survey data shows a striking spatial correlation. The mean luminosity per hydrogen atom is found to be 2.5 x 10 to the -30th W/H, implying a radiant energy density in the vicinity of the dust an order of magnitude larger than in the solar neighborhood. The data favor dust in molecular clouds as the dominant submillimeter radiation source.

Hauser, M. G.↗
NASA NTRS1986

The reactive thermal conductivity of air at high temperatures

This paper presents the thermal conductivity of air from the dissociation and ionization reactions of the nitrogen and oxygen species in air from 1000 K to 25,000 K. The results for nitrogen are compared with results for the nonreactive (frozen) contribution to the thermal conductivity of the 'nitrogen system' (N2, N, N/+/, and the electron, e). At 6000 K, the contribution to the thermal conductivity from the dissociation of N2 is more than an order of magnitude greater than the frozen thermal conductivity and, at 15,000 K, the contribution to the thermal conductivity from the ionization of nitrogen atoms is about as large as the contribution from the frozen thermal conductivity.

Biolsi, L.↗
NASA NTRS1987

Atomic parameters for carbon-like S XI

Calculations of radiative rates and collision strengths of S XI for 46 levels of the six configurations 2s2 2p2, 2s 2p3, 2p4, 2s2 2p 3s, 2s2 2p 3p, and 2s2 2p 3d are presented concurrently so that all the atomic data are self-consistent. Collision strengths are calculated at an incident electron energy of 25 Rydbergs above the ground level 2p2(3P0) in order to include collisional excitation to the highest level considered. Good agreement with previous results is found, and it is suggested that the given electric dipole rates are accurate to within at least 20 percent.

Bhatia, A. K.↗
NASA NTRS1991

Energy degradation of fast electrons in hydrogen gas

An equation is derived for calculating the energy distribution of fast electrons in a partially ionized gas and a method is provided to solve for the electron degradation spectrum and the energy deposition in different forms (ionization, excitation, or heating). As an example, the energy degradation of fast electrons in a gas of pure hydrogen is calculated, considering excitations to the lowest 10 atomic levels. The Bethe approximation and the continuous slowing-down approximation are discussed and it is concluded that these approximations are accurate to the order of 20 percent for electrons with initial energy of greater than about keV. The method and results can be used to determine heating, excitations, and ionizations by high-energy photoelectrons or cosmic-ray particles in various astrophysical circumstances, such as the interstellar medium, supernova envelopes, and QSO emission-line clouds.

Xu, Yueming↗
NASA NTRS1995

Growth of Au on Ni(110): A Semiempirical Modeling of Surface Alloy Phases

Recent experiments using scanning tunneling microscopy show evidence for the formation of surface alloys of otherwise immiscible metals. Such is the case for Au deposited in Ni(110), where experiments by Pleth Nielsen el al.indicate that at low Au coverage (less than 0. 5 ML), Au atoms replace Ni atoms in the surface layer forming a surface alloy while the Ni atoms form islands on the surface. In this paper, we present results of a theoretical modeling of this phenomenon using the recently developed Bozzolo-Ferrante-Smith method for alloys. We provide results of an extensive analysis of the growth process that strongly support the conclusions drawn from the experiment: at very low coverages, there is a tendency for dimer formation on the overlayer, which later exchange positions with Ni atoms in the surface layer, thus accounting for the large number of substituted dimers. Ni island formation as well as other alternative short-range-order patterns are discussed.

Bozzolo, Guillermo↗
NASA NTRS2023

Modeling the Chromosphere and Transition Region of Planet-hosting Star GJ 436

Ahead of upcoming space missions intending to conduct observations of low-mass stars in the ultraviolet (UV) spectral region it becomes imperative to simultaneously conduct atmospheric modeling from the UV to the visible (VIS) and near-infrared (NIR). Investigations on extended spectral regions will help to improve the overall understanding of the diversity of spectral lines arising from very different atmospheric temperature regions. Here we investigate atmosphere models with a chromosphere and transition region for the M2.5V star GJ 436, which hosts a close-in Hot Neptune. The atmosphere models are guided by observed spectral features from the UV to the VIS/NIR originating in the chromosphere and transition region of GJ 436. High-resolution observations from the Hubble Space Telescope and Calar Alto high-Resolution search for M dwarfs with Exo-earths with Near-infrared and optical Echelle Spectrographs (CARMENES) are used to obtain an appropriate model spectrum for the investigated M dwarf. We use a large set of atomic species considered in nonlocal thermodynamic equilibrium conditions within our PHOENIX model computations to approximate the physics within the low-density atmospheric regions. In order to obtain an overall match for the nonsimultaneous observations, it is necessary to apply a linear combination of two model spectra, where one of them better reproduces the UV lines while the other better represents the lines from the VIS/NIR range. This is needed to adequately handle different activity states across the observations.

stars↗
NASA NTRS2007

Quantum Chemical Evaluation of the Astrochemical Significance of Reactions between S Atom and Acetylene or Ethylene

Addition-elimination reactions of S atom in its P-3 ground state with acetylene (C2H2) and ethylene (C2H4) were characterized with both molecular orbital and density functional theory calculations employing correlation consistent basis sets in order to assess the likelihood either reaction might play a general role in astrochemistry or a specific role in the formation of S2 (X (sup 3 SIGMA (sub g) (sup -)) via a mechanism proposed by Saxena and Misra (Mon. Not. R. Astron. Soc. 1995, 272, 89). The acetylene and ethylene reactions proceed through C2H2S ((sup 3)A")) and C2H4S ((sup 3)A")) intermediates, respectively, to yield HCCS ((sup 2)II)) and C2H3S ((sup 2)A')). Substantial barriers were found in the exit channels for every combination of method and basis set considered in this work, which effectively precludes hydrogen elimination pathways for both S + C2H2 and S + C2H4 in the ultracold interstellar medium where only very modest barriers can be surmounted and processes without barriers tend to predominate. However, if one or both intermediates is formed and stabilized efficiently under cometary or dense interstellar cloud conditions, they could serve as temporary reservoirs for S atom and participate in reactions such as S + C2H2S (right arrow) S2 = C2H2 or S + C2H4S (right arrow) S2 + C2H4. For formation and stabilization to be efficient, the reaction must possess a barrier height small enough to be surmountable at low temperatures yet large enough to prevent redissociation to reactants. Barrier heights computed with B3LYP and large basis sets are very low, but more rigorous QCISD(T) and RCCSD(T) results indicate that the barrier heights are closer to 3-4 kcal/mol. The calculations therefore indicate that S + C2H2 or S + C2H4 could contribute to the formation of S2 in comets and may serve as a means to gauge coma temperature. The energetics of the ethylene reaction are more favorable.

Woon, David E.↗
NASA NTRS1974

The energy distribution cross section in threshold electron-atom impact ionization

The flatness of the energy differential cross section in impact ionization is derived analytically in the Wannier theory. However it is shown that the Wannier zone is confined to a region of the order E/5 is less than or equal to epsilon is less than or equal to 4E/5, where E is the available energy and epsilon is the energy of the electrons. By contrasting the known results of photoionization and photodetachment, one can cogently argue that in the complementary region where electrons share their energy very unequally the cross section rises to a value independent of E, and that this region determines the form of the threshold law.

Temkin, A.↗